Changeset 863456 for src/Fragmentation

Timestamp:

Feb 27, 2013, 12:42:37 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

dbcc47

Parents:

5a4955

git-author:

Frederik Heber <heber@…> (12/14/12 15:57:49)

git-committer:

Frederik Heber <heber@…> (02/27/13 12:42:37)

Message:

Small changes to printAtomMask().

File:

• src/Fragmentation/Fragmentation.cpp (modified) (2 diffs)

src/Fragmentation/Fragmentation.cpp

@@ -367 +367 @@
   } else { // global increase of Bond Order
     for(molecule::iterator iter = mol->begin(); iter != mol->end(); ++iter) {
-      if (AtomMask.isTrue((*iter)->getNr())) { // skip masked out
-        (*iter)->MaxOrder = (Order != 0 ? Order : (*iter)->MaxOrder+1);
+      atom * const Walker = *iter;
+      if (AtomMask.isTrue(Walker->getNr())) { // skip masked out
+        Walker->MaxOrder = (Order != 0 ? Order : Walker->MaxOrder+1);
         // remove all that have reached desired order
-        if ((*iter)->AdaptiveOrder >= (*iter)->MaxOrder) // && ((*iter)->AdaptiveOrder < MinimumRingSize[(*iter)->getNr()]))
-          AtomMask.setFalse((*iter)->getNr());
+        if (Walker->AdaptiveOrder >= Walker->MaxOrder) // && (Walker->AdaptiveOrder < MinimumRingSize[Walker->getNr()]))
+          AtomMask.setFalse(Walker->getNr());
         else
           status = true;
@@ -387 +388 @@
   }
 
-  PrintAtomMask(AtomMask, mol->getAtomCount()); // for debugging
+  PrintAtomMask(AtomMask, *(--mol->getAtomIds().end())); // for debugging
 
   return status;